N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-phenylpentanamide

• ChemBase ID: 557412
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]cc1C)CNC(=O)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1[nH]cc(n1)C)CCCCc1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-13-11-17-15(19-13)12-18-16(20)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,17,19)(H,18,20)
• InChIKey: VJZZJFCJCPJYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-phenylpentanamide
• IUPAC Traditional name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-phenylpentanamide
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5395566
• LogD (pH = 7.4): 2.15251
• Log P: 2.1719732
• Molar Refractivity: 79.3734 cm^3
• Polarizability: 30.682322 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.05
• LOG S: -2.93
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7